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Bruceine A

CAT: 1410-M21449-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M21449-02Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bruceine A (NSC310616; Dihydrobrusatol) is a natural quassinoid compound extracted from the dried fruits of Brucea javanica (L.) ; are potential candidates for the treatment of canine babesiosis.
CAS Number
25514-31-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
522.54
Molecular Formula
C26H34O11
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Bruceine A

Bruceine A is a quassinoid.

CAS Number25514-31-2
PubChem CID160006
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular FormulaC26H34O11
Molecular Weight522.5
XLogP0.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity1100
SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
InChIKey
LPZSTPCYWWRQFU-VILODJCFSA-N
Chemical Structure
2D Structure
2D structure of Bruceine A
CAS: 25514-31-2
CID: 160006
Formula: C26H34O11
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass522.21011190
Monoisotopic Mass522.21011190
Topological Polar Surface Area166 Ų
Heavy Atom Count37
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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TBW00013Bruceine D
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MBS5790676Bruceine C
GTR19257478-01Bruceine B
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